1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 626035
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H23N3O2/c23-19(17-12-16-4-1-2-5-18(16)24-14-17)21-10-6-15(7-11-21)13-22-9-3-8-20-22/h1-5,8-9,15,17H,6-7,10-14H2
• InChIKey: LGZKMABUALFMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyrazol-1-ylmethyl)piperidine
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(1H-pyrazol-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0173008
• LogD (pH = 7.4): 2.0174348
• Log P: 2.0174365
• Molar Refractivity: 103.3757 cm^3
• Polarizability: 35.491943 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -3.64
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3